dimethyl 2-[2,2-dimethyl-1-(2-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

C23H25NO5S3 — CID 4271646

IUPACdimethyl 2-[2,2-dimethyl-1-(2-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCC(C)C(=O)N1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C
InChIInChI=1S/C23H25NO5S3/c1-7-12(2)19(25)24-14-11-9-8-10-13(14)15(18(30)23(24,3)4)22-31-16(20(26)28-5)17(32-22)21(27)29-6/h8-12H,7H2,1-6H3
InChIKeyUMHWCORTPWZKGU-UHFFFAOYSA-N
MW491.66 g/mol
LogP4.93
Rot. Bonds4

About dimethyl 2-[2,2-dimethyl-1-(2-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate

dimethyl 2-[2,2-dimethyl-1-(2-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (PubChem CID 4271646) has the molecular formula C23H25NO5S3 and a molecular weight of 491.66 g/mol. Its IUPAC name is dimethyl 2-[2,2-dimethyl-1-(2-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2,2-dimethyl-1-(2-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
PubChem CID4271646
Molecular FormulaC23H25NO5S3
Molecular Weight491.66 g/mol
Exact Mass491.09
IUPAC Namedimethyl 2-[2,2-dimethyl-1-(2-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
SMILESCCC(C)C(=O)N1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C
InChIInChI=1S/C23H25NO5S3/c1-7-12(2)19(25)24-14-11-9-8-10-13(14)15(18(30)23(24,3)4)22-31-16(20(26)28-5)17(32-22)21(27)29-6/h8-12H,7H2,1-6H3
InChIKeyUMHWCORTPWZKGU-UHFFFAOYSA-N
XLogP4.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.66
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2,2-dimethyl-1-(2-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The IUPAC name of dimethyl 2-[2,2-dimethyl-1-(2-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate (CID 4271646) is dimethyl 2-[2,2-dimethyl-1-(2-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2,2-dimethyl-1-(2-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 2-[2,2-dimethyl-1-(2-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is CCC(C)C(=O)N1c2ccccc2C(=C2SC(C(=O)OC)=C(C(=O)OC)S2)C(=S)C1(C)C.
What is the InChIKey of dimethyl 2-[2,2-dimethyl-1-(2-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
The InChIKey is UMHWCORTPWZKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5S3/c1-7-12(2)19(25)24-14-11-9-8-10-13(14)15(18(30)23(24,3)4)22-31-16(20(26)28-5)17(32-22)21(27)29-6/h8-12H,7H2,1-6H3.
What are the key properties of dimethyl 2-[2,2-dimethyl-1-(2-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate?
dimethyl 2-[2,2-dimethyl-1-(2-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate has a molecular weight of 491.66 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2,2-dimethyl-1-(2-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate is sourced from PubChem (CID 4271646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).